Molecular Mechanics and
Molecular Dynamics Analysis of
Drexler-Merkle Gears and Neon Pump
California Institute of Technology
This is an abstract
for a talk to be given at the
Fifth
Foresight Conference on Molecular Nanotechnology.
The full paper is available at
http://www.wag.caltech.edu/foresight/foresight_1.html
Over the past two years at the Materials and Process
Simulation Center we have been developing simulation approaches
for studying the molecular nanomachine designs pioneered by
Drexler and Merkle. These nanomachine designs such as planetary
gears and neon pump are described with atomistic details and
involves up to 10000 atoms.
With the Dreiding and Universal Force Fields we have optimized
the structures of the two Planetary Gear design and Neon Pump. At
the Fourth Foresight conference we reported rotational impulse
dynamics studies of the first and second generation designs of
Planetary Gears undergoing very high frequency rotational
motions. We will explore stability of these designs in the lower
frequency regimes which require long time simulations. We will
report the molecular mechanics and molecular dynamics simulations
performed on these model systems. We explore the following modes
in these studies:
- Impulse mode
- Constant angular velocity -Perpetual rotation -
- Constant torque -Acceleration from rest-
*Corresponding Address:
Dr. Tahir Cagin, Materials
and Process Simulation Center, California Institute of
Technology, Pasadena, CA 91125, ph: 818-395-2728, fax:
818-585-0918, email: [email protected]
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